methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate

C17H24N2O5S — CID 109028774

IUPACmethyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
SMILESCCN(CCC(=O)Nc1ccccc1C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-19(13-9-11-25(22,23)12-13)10-8-16(20)18-15-7-5-4-6-14(15)17(21)24-2/h4-7,13H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyXXXYEDVFKDSXCR-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.31
Rot. Bonds7

About methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate

methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate (PubChem CID 109028774) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
PubChem CID109028774
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
SMILESCCN(CCC(=O)Nc1ccccc1C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-19(13-9-11-25(22,23)12-13)10-8-16(20)18-15-7-5-4-6-14(15)17(21)24-2/h4-7,13H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyXXXYEDVFKDSXCR-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
CID 109028783
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109028787
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate (CID 109028774) is methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate is CCN(CCC(=O)Nc1ccccc1C(=O)OC)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
The InChIKey is XXXYEDVFKDSXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-19(13-9-11-25(22,23)12-13)10-8-16(20)18-15-7-5-4-6-14(15)17(21)24-2/h4-7,13H,3,8-12H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate?
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate is sourced from PubChem (CID 109028774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).